1-[(3S)-3-[[2-[4-(4-acetylpiperazin-1-yl)anilino]-5-[6-(methylamino)pyrazin-2-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidin-1-yl]prop-2-en-1-one

C31H36N10O3 — CID 155559509

IUPAC1-[(3S)-3-[[2-[4-(4-acetylpiperazin-1-yl)anilino]-5-[6-(methylamino)pyrazin-2-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC[C@H](Oc2nc(Nc3ccc(N4CCN(C(C)=O)CC4)cc3)nc3[nH]cc(-c4cncc(NC)n4)c23)C1
InChIInChI=1S/C31H36N10O3/c1-4-27(43)41-11-5-6-23(19-41)44-30-28-24(25-17-33-18-26(32-3)36-25)16-34-29(28)37-31(38-30)35-21-7-9-22(10-8-21)40-14-12-39(13-15-40)20(2)42/h4,7-10,16-18,23H,1,5-6,11-15,19H2,2-3H3,(H,32,36)(H2,34,35,37,38)/t23-/m0/s1
InChIKeyWPDQGDJJVZFPTQ-QHCPKHFHSA-N
MW596.70 g/mol
LogP3.42
Rot. Bonds8

About 1-[(3S)-3-[[2-[4-(4-acetylpiperazin-1-yl)anilino]-5-[6-(methylamino)pyrazin-2-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidin-1-yl]prop-2-en-1-one

1-[(3S)-3-[[2-[4-(4-acetylpiperazin-1-yl)anilino]-5-[6-(methylamino)pyrazin-2-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidin-1-yl]prop-2-en-1-one (PubChem CID 155559509) has the molecular formula C31H36N10O3 and a molecular weight of 596.70 g/mol. Its IUPAC name is 1-[(3S)-3-[[2-[4-(4-acetylpiperazin-1-yl)anilino]-5-[6-(methylamino)pyrazin-2-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(3S)-3-[[2-[4-(4-acetylpiperazin-1-yl)anilino]-5-[6-(methylamino)pyrazin-2-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidin-1-yl]prop-2-en-1-one
PubChem CID155559509
Molecular FormulaC31H36N10O3
Molecular Weight596.70 g/mol
Exact Mass596.30
IUPAC Name1-[(3S)-3-[[2-[4-(4-acetylpiperazin-1-yl)anilino]-5-[6-(methylamino)pyrazin-2-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC[C@H](Oc2nc(Nc3ccc(N4CCN(C(C)=O)CC4)cc3)nc3[nH]cc(-c4cncc(NC)n4)c23)C1
InChIInChI=1S/C31H36N10O3/c1-4-27(43)41-11-5-6-23(19-41)44-30-28-24(25-17-33-18-26(32-3)36-25)16-34-29(28)37-31(38-30)35-21-7-9-22(10-8-21)40-14-12-39(13-15-40)20(2)42/h4,7-10,16-18,23H,1,5-6,11-15,19H2,2-3H3,(H,32,36)(H2,34,35,37,38)/t23-/m0/s1
InChIKeyWPDQGDJJVZFPTQ-QHCPKHFHSA-N
XLogP3.42
TPSA144.50 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500596.70
LogP ≤ 53.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-[[2-[4-(4-acetylpiperazin-1-yl)anilino]-5-[6-(methylamino)pyrazin-2-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[(3S)-3-[[2-[4-(4-acetylpiperazin-1-yl)anilino]-5-[6-(methylamino)pyrazin-2-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidin-1-yl]prop-2-en-1-one (CID 155559509) is 1-[(3S)-3-[[2-[4-(4-acetylpiperazin-1-yl)anilino]-5-[6-(methylamino)pyrazin-2-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(3S)-3-[[2-[4-(4-acetylpiperazin-1-yl)anilino]-5-[6-(methylamino)pyrazin-2-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(3S)-3-[[2-[4-(4-acetylpiperazin-1-yl)anilino]-5-[6-(methylamino)pyrazin-2-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC[C@H](Oc2nc(Nc3ccc(N4CCN(C(C)=O)CC4)cc3)nc3[nH]cc(-c4cncc(NC)n4)c23)C1.
What is the InChIKey of 1-[(3S)-3-[[2-[4-(4-acetylpiperazin-1-yl)anilino]-5-[6-(methylamino)pyrazin-2-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidin-1-yl]prop-2-en-1-one?
The InChIKey is WPDQGDJJVZFPTQ-QHCPKHFHSA-N. The full InChI is InChI=1S/C31H36N10O3/c1-4-27(43)41-11-5-6-23(19-41)44-30-28-24(25-17-33-18-26(32-3)36-25)16-34-29(28)37-31(38-30)35-21-7-9-22(10-8-21)40-14-12-39(13-15-40)20(2)42/h4,7-10,16-18,23H,1,5-6,11-15,19H2,2-3H3,(H,32,36)(H2,34,35,37,38)/t23-/m0/s1.
What are the key properties of 1-[(3S)-3-[[2-[4-(4-acetylpiperazin-1-yl)anilino]-5-[6-(methylamino)pyrazin-2-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidin-1-yl]prop-2-en-1-one?
1-[(3S)-3-[[2-[4-(4-acetylpiperazin-1-yl)anilino]-5-[6-(methylamino)pyrazin-2-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 596.70 g/mol, XLogP of 3.42, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-[[2-[4-(4-acetylpiperazin-1-yl)anilino]-5-[6-(methylamino)pyrazin-2-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 155559509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).